check details Figure 4 Density of states for large systems. (Color Online) DOS and LDOS for a N C = 5,016 nanodisk (a,d), a N C = 5,005 one-pentagon nanocone (b,e), and a N C = 5002 two-pentagon nanocone (c,f). LDOS curves for the different atoms shown in Figure 2, solid line (black atom 1), dashed line (red atom 2), and dotted line (blue atom 3). Vertical lines in each panel indicate the position of the Fermi energy. To analyse the finite-size effects and the role played by the different symmetries of the cone-tip sites, we depict LDOS contour plots for the three studied structures by considering some characteristic energies: the minimum energy, Selleckchem Cyclosporin A the resonant peak below the Fermi

energy, the Fermi energy, the resonant peak above the Fermi

energy, and the maximum energy. Figure 5 illustrates the example of a CND with 5,016 atoms (top row), a single-pentagon CNC with 5,005 atoms (middle row), and a two-pentagon CNC with 5,002 atoms (bottom row). The electronic states corresponding to energies at the band extrema have the largest wavelength compared to the characteristic size of the system. In this way, the details AZD1480 in vivo of the lattice become less important and the states exhibit azimuthal symmetry. An interesting feature for the nanocones is that at these energies, the apex corresponds to a node for the maximum energy and an antinode for the minimum energy, respectively. On the other hand, the Resveratrol states at the Fermi energy are localized at the cone border, mainly at the zigzag edges as it is clearly shown in Figure 5c,h,m. For the states whose energy

is near to the van Hove peaks, the LDOS reflects the symmetries of each system, i.e., for CND, the 2π/6-rotation symmetry and 12 specular planes (cf. Figure 5b,d), for a single-pentagon CNC, there is a 2π/5-rotation symmetry and five specular planes (cf. Figure 5g,i], and for a two-pentagon CNC, there is a π/2 rotation symmetry and two specular planes (cf. Figure 5l,i). Figure 5 Local density of states of the complete structures. (Color Online) LDOS in arbitrary units for a 5,016-atom nanodisk (a to e), a 5,005-atom nanocone with one pentagon at the apex (f to j), and a 5,002-atom nanocone with two pentagons at apex (k to o). The considered energies are (a,f,k) ε min, (b,g,l) , (c,h,m) ε F, (d,i,n) , and (e,j,o) ε max. The LDOS is measured with respect to the mean LDOS which is equal to the DOS at the considered energy. Electric charge distribution The electric charge per site, in terms of the fundamental charge e, was obtained using Equation (18). Results for the electric charge distribution for CNDs indicate that all the atomic sites preserve the charge neutrality, i.e., LEC = 0. For the CNCs, however, the atoms at the apex acquire negative charge and the atoms around the cone base exhibit positive charges at the zigzag edges.